GENERAL INFO

Title: 000228526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -798.661395518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2558 1.9233 -0.1448 5.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3371 -104.9589 -99.6425 -2.5042 0.3398 1.5387

JOB |

Energies

Energy Value Units
SCF Done: -798.661409138 Eh
Zero-point correction 0.221060 Eh
Thermal correction to Energy 0.236635 Eh
Thermal correction to Enthalpy 0.237579 Eh
Thermal correction to Gibbs Free Energy 0.176819 Eh
Sum of electronic and zero-point Energies -798.440349 Eh
Sum of electronic and thermal Energies -798.424774 Eh
Sum of electronic and thermal Enthalpies -798.423830 Eh
Sum of electronic and thermal Free Energies -798.484590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2250 -1.9732 0.3842 5.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4048 -106.0248 -99.3000 -2.8358 -0.5239 -0.2007

Report data Creative Commons License
This HTML file Creative Commons License